2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride

C20H30Cl2N4O3 — CID 171326285

IUPAC2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
SMILESCOc1cc(NC(=O)C(C)NC(=O)C(N)CCCCN)cc2ccccc12.Cl.Cl
InChIInChI=1S/C20H28N4O3.2ClH/c1-13(23-20(26)17(22)9-5-6-10-21)19(25)24-15-11-14-7-3-4-8-16(14)18(12-15)27-2;;/h3-4,7-8,11-13,17H,5-6,9-10,21-22H2,1-2H3,(H,23,26)(H,24,25);2*1H
InChIKeyGJOOJLYXFGXARX-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.59
Rot. Bonds9

About 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride

2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride (PubChem CID 171326285) has the molecular formula C20H30Cl2N4O3 and a molecular weight of 445.39 g/mol. Its IUPAC name is 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride.

Molecular Properties

Compound Name2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
PubChem CID171326285
Molecular FormulaC20H30Cl2N4O3
Molecular Weight445.39 g/mol
Exact Mass444.17
IUPAC Name2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
SMILESCOc1cc(NC(=O)C(C)NC(=O)C(N)CCCCN)cc2ccccc12.Cl.Cl
InChIInChI=1S/C20H28N4O3.2ClH/c1-13(23-20(26)17(22)9-5-6-10-21)19(25)24-15-11-14-7-3-4-8-16(14)18(12-15)27-2;;/h3-4,7-8,11-13,17H,5-6,9-10,21-22H2,1-2H3,(H,23,26)(H,24,25);2*1H
InChIKeyGJOOJLYXFGXARX-UHFFFAOYSA-N
XLogP2.59
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diamino-N-[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 71771494
[(2R)-6-azaniumyl-1-[[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]azanium
CID 86308285
2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide;hydrochloride
CID 3014281
(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
CID 7021432
[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 176516516
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
acetic acid;benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 90477338
(2S)-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid
CID 88581810
2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid
CID 123852911
benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 133116290
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride?
The IUPAC name of 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride (CID 171326285) is 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride.
What is the SMILES notation for 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride?
The canonical SMILES for 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride is COc1cc(NC(=O)C(C)NC(=O)C(N)CCCCN)cc2ccccc12.Cl.Cl.
What is the InChIKey of 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride?
The InChIKey is GJOOJLYXFGXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.2ClH/c1-13(23-20(26)17(22)9-5-6-10-21)19(25)24-15-11-14-7-3-4-8-16(14)18(12-15)27-2;;/h3-4,7-8,11-13,17H,5-6,9-10,21-22H2,1-2H3,(H,23,26)(H,24,25);2*1H.
What are the key properties of 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride?
2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride has a molecular weight of 445.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 171326285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).